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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dynamic Stabilization of Metastable States in Triple-Well Ferroelectric Sn 2 P 2 S 6

Polarization dynamics in ferroelectric materials is governed by the effective potential energy landscape of the order parameter. The unique aspect of ferroelectrics compared to many other transitions is the possibility of more than two potential wells, leading to complicated energy landscapes with new fundamental and functional properties. In this work, direct dynamic evidence is revealed of a triple-well potential in the metal thiophosphate Sn 2 P 2 S 6 compound using multivariate scanning probe microscopy combined with theoretical simulations. The key finding is that the metastable zero polarization state can be accessed through a gradual switching process and is stabilized over a broad range of electric fields. Simulations confirm that the observed zero polarization state originates from a kinetic stabilization of the nonpolar state of the triple-well, as opposed to domain walls. Dynamically, the triple-well of Sn 2 P 2 S 6 becomes equivalent to antiferroelectric hysteresis loops. Therefore, this material combines the robust and well-defined domain structure of a proper ferroelectric with dynamic hysteresis loops present in antiferroelectrics. Moreover, the triple-well enhances mem-capacitive effects in Sn 2 P 2 S 6 , which are forbidden for ideal double-well ferroelectrics. These findings provide a path to tunable electronic elements for beyond binary high-density computing devices and neuromorphic circuits based on dynamic properties of the triple-well.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Demonstrating Distributed Resource Communications at NREL

Electric Power Research Institute (EPRI) and Schneider Electric are working with National Renewalbe Energy Laboratory (NREL) staff at the Energy Systems Integration Facility (ESIF) to demonstrate communication technologies for distributed energy resources.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Assessing Energy Efficiency Opportunities in US Industrial and Commercial Building Motor Systems

In 2002, the United States Department of Energy (USDOE) published an energy efficiency assessment of U.S. industrial sector motor systems titled United States Industrial Electric Motor Systems Market Opportunities Assessment. The assessment advanced motor system efficiency by providing a greater understanding of the energy consumption, use characteristics, and energy efficiency improvement potential of industrial sector motor systems in the U.S. Since 2002, regulations such as Minimum Energy Performance Standards, cost reductions for motor system components such as variable frequency drives, system-integrated motor-driven equipment, and awareness programs for motor system energy efficiency have changed the landscape of U.S. motor system energy consumption. To capture the new landscape, the USDOE has initiated a three-year Motor System Market Assessment (MSMA), led by Lawrence Berkeley National Laboratory (LBNL). The MSMA will assess the energy consumption, operational and maintenance characteristics, and efficiency improvement opportunity of U.S. industrial sector and commercial building motor systems. As part of the MSMA, a significant effort is currently underway to conduct field assessments of motor systems from a sample of facilities representative of U.S. commercial and industrial motor system energy consumption. The Field Assessment Plan used for these assessments builds on recent LBNL research presented at EEMODS 2011 and EEMODS 2013 using methods for characterizing and determining regional motor system energy efficiency opportunities. This paper provides an update on the development and progress of the MSMA, focusing on the Field Assessment Plan and the framework for assessing the global supply chain for emerging motors and drive technologies.

Rao, Prakash↗
DOE OSTI2020

Low Temperature Activation of Methane on Metal-Oxides and Complex Interfaces: Insights from Surface Science

The abundance of inexpensive, natural gas has transformed the energy landscape, whereby revealing new possibilities for sustainable chemical technologies or impacting those that have relied on traditional fossil fuels. The primary component, methane, is underutilized and wastefully exhausted, leading to anthropogenic global warming. Historically, the manipulation of methane remained “ clavis aurea ,” an insurmountable yet rewarding challenge and thus the focus of intense research. This is primarily due to an inability to dissociate C–H bonds in methane selectively, which requires a high energy penalty and is an essential prerequisite for the direct conversion of methane into a large set of value-added products. The discovery of such processes would promise an energy gainful use of natural gas benefiting several essential chemical processes associated with C1 chemistry. This first C–H bond dissociation step of the methane molecule appears in numerous catalytic mechanisms as the rate-determining step or most essential barrier sequence for all subsequent steps that follow in the production of C–C, C–O, or C x –H y –O z bonds found in value added products. A main goal is to catalytically reduce the energy barrier for the first C–H bond dissociation to be able to achieve the activation of methane at low or moderate temperatures. As such there is great value in understanding the fundamental nature of the active sites responsible for bond breaking or formation and thus be able to facilitate better control of this chemistry, leading to the development of new technologies for fuel production and chemical conversion. Surface science studies offer enhanced perspectives for a careful manipulation of bonds over the last layer atoms of catalyst surfaces, an essential factor for the design of atomically precise catalysts and unravelling of the reaction mechanism. With the advent of new surface imaging, spectroscopy, and in situ tools, it has been possible to decipher the surface chemistry of complex materials systems and further our understanding of atomic active sites on the surfaces of metals, oxides, and carbides or metal–oxide and metal–carbide interfaces. The once considered near impossible step of C–H bond activation is now observed at low temperatures with high propensity over a collection of oxide, metal–oxide, and metal–carbide systems in a conventional or inverse configuration (oxide or carbide on metal). The enabling of C–H activation at low temperature has opened interesting possibilities for the specific production of chemicals such as methanol directly from methane, a step toward facile synthesis of liquid fuels. We highlight the most recent of these results and present the key aspects of active site configurations engineered from surface science studies which enable such a simple reactive event through careful manipulation of the last surface layer of atoms found in the catalyst structure. New concepts which help in the activation and conversion of methane are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Materials for electrification of everything: Moving toward sustainability

We report society is at a unique tipping point in a move from conventional fossil fuel based technologies to renewable sourced electrified technologies which can enable creating a carbon neutral or carbon negative energy economy. Many of the key approaches to achieving this transition in the critical areas of transportation, buildings and manufacturing depend on new materials and new approaches to rapidly increase electrification. This article reviews the overall energy landscape and highlights specific areas where new materials are critical to enabling transitions in energy storage, hydrogen utilization, transportation, buildings and the chemical industry and the articles on these topics that follow. How these transitions can be best integrated and the global societal impact of these transitions is also discussed. The development of new materials is instrumental in accelerating the move to a cleaner electrified society. The "electrification of everything" is increasingly important if we are to mitigate the adverse effects of climate change and materials will play a critical role realizing this goal.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2013

Clean Energy Finance: Challenges and Opportunities of Early-Stage Energy Investing (Presentation)

Characterized by a changing landscape and new opportunities, today's increasingly complex energy decision space will need innovative financing and investment models to appropriately assess risk and profitability. This report provides an overview of the current state of clean energy finance across the entire spectrum but with a focus on early stage investing, and it includes insights from investors across all investment classes. Further, this report aims to provide a roadmap with the mechanisms, limitations, and considerations involved in making successful investments by identifying risks, challenges, and opportunities in the clean energy sector.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Engineering the entropy-driven free-energy landscape of a dynamic nanoporous protein assembly

De novo design and construction of stimuli-responsive protein assemblies that predictably switch between discrete conformational states remains an essential but highly challenging goal in biomolecular design. We previously reported synthetic, two dimensional protein lattices self-assembled via disulfide bonding interactions, which endows them with a unique capacity to undergo coherent conformational changes without losing crystalline order. Here, we carried out all-atom molecular dynamics simulations to map the free-energy landscape of these lattices, validated this landscape through extensive structural characterization by electron microscopy and established that it is predominantly governed by solvent reorganization entropy. Subsequent redesign of the protein surface with conditionally repulsive electrostatic interactions enabled us to predictably perturb the free-energy landscape and obtain a new protein lattice whose conformational dynamics can be chemically and mechanically toggled between three different states with varying porosities and molecular densities.

36 MATERIALS SCIENCE↗
DOE OSTI2024

From Resilient and Ready to Used and Useful: Managing Temporal and Locational Uncertainty in Electrification, DER Adoption, and Climate Adaptation

Grid planning decisions involve weighing risks against benefits. The best decisions will facilitate development of electrical infrastructure that minimizes risk and maximizes benefits. With the rapidly evolving energy landscape, today's planner must discern new loads and demand cycles; embrace the operational complexity of climate risk; revise settled standards; and anticipate and manage the system impacts of distributed energy resource (DER) adoption. Only by managing the combined uncertainty of these dynamic processes can a planner hope to make effective decisions. Our analysis focuses on the management of temporal and locational uncertainty, and particularly on the risks presented to customers by the mismanagement of the factors that are the sources of these uncertainties.

climate↗
DOE OSTI2025

High-Pressure Effects on an Octa-Hydrated Curium Complex: An Experimental and Theoretical Investigation

An octa-hydrated curium compound [Cm(H 2 O) 8 ](Hdtp)(dtp)·H 2 O (Cm1,H 2 dtp = 2,3-di(tetrazol-5-yl)pyrazine) along with its lanthanide analogues [Ln(H 2 O) 8 ](Hdtp)-(dtp)·H 2 O (Ln1, Ln 3+ = La 3+ –Nd 3+ , Sm 3+ –Lu 3+ ) were synthesized and characterized using single crystal X-ray diffraction and spectroscopic methods. Bond length analysis of VIII Cm(III)–OH 2 (where VIII refers to the coordination number) was compared to VIII Ln(III)–OH 2 (Ln 3+ = Nd 3+ and Sm 3+ ), indicating similar VIII M(III)–OH 2 bond lengths owing to the similar eight-coordinate ionic radii of these VIII M(III) cations. Owing to the reduced coordination number, the VIII Cm(III)–OH 2 bond lengths were shorter than previously reported IX Cm(III)–OH 2 bonds in [Cm(H 2 O) 9 ](CF 3 SO 3 ) 3 . The octa-aquo complexes were also characterized by solid-state UV–vis–NIR spectroscopy in addition to variable-temperature and variable-pressure photoluminescence. Variable-pressure absorption spectra of Cm1 were compared with Ln1 and show that the Cm(III) f → f transitions have a stronger dependence on pressure than that observed in Ln1 (Ln 3+ = Nd 3+ and Sm 3+ ). The experimental and computational analyses reveal that the monotonic decrease in the computed energy difference between the ground state and the first excited state corresponds to the observed red shift of the photoluminescence peak. This is accompanied by a gradual reduction in the average Cm(III)–OH 2 bond length and a delocalization of spin densities, alongside an intensified interaction involving the 5f orbitals under increasing pressure. Furthermore, these changes accommodate the new geometry and collectively modify the energy landscape, resulting in peak broadening and quenching.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2022

Energy Landscape, and Structural and Spectroscopic Characterization of Diazirine and Its Cyclic Isomers

Identifying new nitrogenated hydrocarbon molecules in the interstellar medium (ISM) is challenging due to the lack of comprehensive spectroscopic data from experiments. In this computational work, we focus on investigating the structures, relative energies, spectroscopic constants, and energy landscape of the cyclic isomers of diazirine (c-CH2N2) using ab initio quantum chemical methods. Density functional theory (DFT) methods and coupled cluster theory with singles and doubles including perturbative triples [CCSD(T)] and CCSD(T) with the explicitly correlated F12 b correction [CCSD(T)-F12b] were employed for this purpose along with large correlation consistent cc-pVTZ, cc-pVQZ, and cc-pV5Z basis sets. Harmonic vibrational frequencies, infrared vibrational intensities, rotational constants, and dipole moments are reported. An harmonic vibrational fundamentals along with centrifugal distortion constants, and vibration-rotation interaction constants are also reported for all the cyclic isomers. The energies computed with the CCSD(T) and CCSD(T)-F12b methods were extrapolated to the one-particle complete basis set (CBS) limit following a three-point formula. At the CCSD(T)-F12b/CBS level of theory the 3,3H-diazirine (c-CH2N2) is the lowest energy cyclic isomer followed by 1,3H-diazirine, (E)-1,2H-Diazirine, and (Z)-1,2H-diazirine which are 20.1, 47.8, and 51.3kcal mol-1above the 3,3H-Diazirine, respectively. Accurate structures and spectroscopic constants that are reported here could be useful for future identification of these cyclic nitrogenated organic molecules in the interstellar medium or circumstellar disks.

Energy Landscape↗
DOE OSTI2024

A Framework for Identifying Building Energy Models of Localized Utility Service Areas Using Smart Meter Data

Bottom-up load modeling of buildings offers a versatile approach to simulating baseline demand and scenarios of future technology evolution and adoption at the individual building level. This capability is essential to understanding how future load shapes may change with the adoption of electric equipment and vehicles, particularly as it relates to grid planning and infrastructure investments. Traditionally, grid planning techniques have used historical load data to predict future load and infrastructure needs. However, with the anticipated rise in adoption of electrification technologies such as heat pumps and electric vehicles, historical data become less reliable predictors of the future. By employing ResStock, a high-fidelity building stock modeling tool, we can fine-tune electrification scenarios and aggregate models to represent varying geographic resolutions of the grid system, while considering the underlying features of homes. This may enable a more accurate and responsive approach to anticipate and plan for the evolving landscape of energy demands. We present a new framework that leverages building stock energy modeling to identify building models that align with the load shapes and housing attributes of buildings with AMI data. This approach applies two model layers: (1) a classification step that identifies the presence of air conditioning, electric heating, and electric water heating, and (2) an optimization routine that identifies building energy models aligning with load profile data from advanced metering infrastructure meters. This report demonstrates one approach to deploying this framework, and presents results for three test cases that use both modeled and AMI data to assess performance. For a test case using AMI data in Fort Collins, Colorado, we observed a median monthly electricity load CV-RMSE of 16.6%, and a top ten daily heating and cooling median absolute percent error of 7.7% and 8.3%, respectively. For each AMI meter, we identify a set of potential energy models so that downstream use-cases can account for uncertainty driven by variability of baseline technologies and occupant behavior, which impact the response to electrification and energy efficiency scenarios. Our results indicate that ResStock has potential as a scalable solution for modeling residential energy demand at local grid resolutions. Its performance depends on location-specific factors, underlying building characteristics, and the level of aggregation, offering a path towards more precise and adaptive distribution grid planning for the evolving energy landscape.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Renewable Energy Landscapes: Southwest and Pacific Northwest Workshops

To connect landscape architects and the energy sector, the University of Arizona and the University of Oregon hosted two virtual workshops with support from Pacific Northwest National Laboratory in January 2023. These workshops were intended to co-create new principles and perspectives for designing renewable energy landscapes for the Southwest and Pacific Northwest, respectively, balancing place-based perspectives and at-scale deployment. Working across six design pathways through three phases, participants in the Southwest Workshop established and prioritized design opportunities by identifying relevant actions that are high impact, low effort; high impact, high effort; low impact, high effort; low impact, low effort. In contrast, participants in the Pacific Northwest Workshop produced a series of design options for the three sites to support broader efforts to visualize energy infrastructure deployment. The workshop outcomes reflect the current state of innovation in designing renewable energy landscapes. Collective understanding is largely focused on the practical—what is feasible in this moment—rather than pushing the boundaries on what might be possible. Achieving that next step requires that we first catch up to existing innovation in implementation and design since it is not yet commonplace. These workshops served as the first step in reimagining the potential of energy infrastructure across landscapes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2016

A fingerprint based metric for measuring similarities of crystalline structures

Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe periodic systems, are quantities not directly suitable as fingerprints to distinguish structures. Based on a characterization of the local environment of all atoms in a cell, we introduce crystal fingerprints that can be calculated easily and define configurational distances between crystalline structures that satisfy the mathematical properties of a metric. This distance between two configurations is a measure of their similarity/dissimilarity and it allows in particular to distinguish structures. The new method can be a useful tool within various energy landscape exploration schemes, such as minima hopping, random search, swarm intelligence algorithms, and high-throughput screenings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

OCHRE: The Object-oriented, Controllable, High-resolution Residential Energy Model for Dynamic Integration Studies

Electrification and the growth of distributed energy resources (DERs), including flexible loads, are changing the energy landscape of electric distribution systems and creating new challenges and opportunities for electric utilities. Changes in demand profiles require improvements in distribution system load models, which have not historically accounted for device controllability or impacts on customer comfort. Although building modeling research has focused on these features, there is a need to incorporate them into distribution load models that include DERs and can be used to study grid-interactive buildings. In this paper, we present the Object-oriented, Controllable, High-resolution Residential Energy (OCHRE) model. OCHRE is a controllable thermal-electric residential energy model that captures building thermal dynamics, integrates grid-dependent electrical behavior, contains models for common DERs and end-use loads, and simulates at a time resolution down to 1 minute. It includes models for space heaters, air conditioners, water heaters, electric vehicles, photovoltaics, and batteries that are externally controllable and integrated in a co-simulation framework. Using a proposed zero energy ready community in Colorado, we co-simulate a distribution grid and 498 all-electric homes with a diverse set of efficiency levels and equipment properties. We show that controllable devices can reduce peak demand within a neighborhood by up to 73% during a critical peak period without sacrificing occupant comfort. We also demonstrate the importance of modeling load diversity at a high time resolution when quantifying power and voltage fluctuations across a distribution system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Renewable Energy Landscapes: Designing Place-Based Infrastructure for Scale

This paper offers a pathway for developing community-centered renewable energy at scale, outlining how renewable energy landscapes can be envisioned alongside the high environmental and social equity standard that is at the heart of the future clean energy system. We call this “place-based at scale” and “renewable energy landscapes” because the ultimate aim is to adapt technology and infrastructure coherently and collectively toward community objectives, and to organize it to allow replicability and scaled approaches across the country. Realizing this type of development in practice will require reconciling the challenges and tensions that currently existing between top-down and bottom-up approaches. It will also require reckoning with greenhouse gas emission goals, large investments in infrastructure, and community self-determination as the driving priority in those investments. We believe a window of opportunity is presenting itself to shape and envision the future of renewable energy installations and move into action to create them. Six pathways that draw upon new cooperation between disciplines for designing renewable energy landscapes at scale are presented and historical perspectives are explored.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗